(Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide

C31H59N5O3 — CID 143986772

IUPAC(Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide
SMILESC=C(CCCCCCCCCCCCCCC)NC(C/C(N)=C/N)C(=O)N[C@@H](C)C(=O)NC(C(C)=O)C(C)C
InChIInChI=1S/C31H59N5O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(4)34-28(21-27(33)22-32)31(39)35-25(5)30(38)36-29(23(2)3)26(6)37/h22-23,25,28-29,34H,4,7-21,32-33H2,1-3,5-6H3,(H,35,39)(H,36,38)/b27-22-/t25-,28?,29?/m0/s1
InChIKeyGKYKIIVTSVLHSH-AAAVHVCKSA-N
MW549.85 g/mol
LogP5.32
Rot. Bonds24

About (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide

(Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide (PubChem CID 143986772) has the molecular formula C31H59N5O3 and a molecular weight of 549.85 g/mol. Its IUPAC name is (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide.

Molecular Properties

Compound Name(Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide
PubChem CID143986772
Molecular FormulaC31H59N5O3
Molecular Weight549.85 g/mol
Exact Mass549.46
IUPAC Name(Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide
SMILESC=C(CCCCCCCCCCCCCCC)NC(C/C(N)=C/N)C(=O)N[C@@H](C)C(=O)NC(C(C)=O)C(C)C
InChIInChI=1S/C31H59N5O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(4)34-28(21-27(33)22-32)31(39)35-25(5)30(38)36-29(23(2)3)26(6)37/h22-23,25,28-29,34H,4,7-21,32-33H2,1-3,5-6H3,(H,35,39)(H,36,38)/b27-22-/t25-,28?,29?/m0/s1
InChIKeyGKYKIIVTSVLHSH-AAAVHVCKSA-N
XLogP5.32
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.85
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(3-aminopropylamino)-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 70920636
2-[[2-[(3-Amino-9,9-dimethyl-6-oxodec-1-en-2-yl)amino]acetyl]amino]acetamide
CID 89369313
(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-2-[[(3S)-3,4-dimethylpent-1-en-2-yl]-methylamino]propanoyl]amino]but-1-en-2-yl]amino]propanoyl]-methylamino]-N,4-dimethyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]pentanamide
CID 132215301
2,4-diamino-N-(3-ethylheptyl)pent-4-enamide
CID 137533957
(2S)-N-[(2S,5R)-5-ethyl-6-methylidene-3-oxooctan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 138475676
2-[3-aminopent-1-en-2-yl(methyl)amino]-N-(2,6-dimethyl-3-oxoheptan-4-yl)-N-methylacetamide;propane
CID 142456908
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4-methylpentanamide;molecular hydrogen
CID 142558253
ethane;(2S)-N-ethyl-2-[(3-methyl-2-oxobutyl)amino]-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;molecular hydrogen
CID 142558292
N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide
CID 143986773
azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide
CID 143986775
N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane
CID 143986802
(2S)-2-[[(E)-8-acetamidooct-1-enyl]amino]-4-methylpentanamide
CID 145783523

Frequently Asked Questions

What is the IUPAC name of (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide?
The IUPAC name of (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide (CID 143986772) is (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide.
What is the SMILES notation for (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide?
The canonical SMILES for (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide is C=C(CCCCCCCCCCCCCCC)NC(C/C(N)=C/N)C(=O)N[C@@H](C)C(=O)NC(C(C)=O)C(C)C.
What is the InChIKey of (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide?
The InChIKey is GKYKIIVTSVLHSH-AAAVHVCKSA-N. The full InChI is InChI=1S/C31H59N5O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(4)34-28(21-27(33)22-32)31(39)35-25(5)30(38)36-29(23(2)3)26(6)37/h22-23,25,28-29,34H,4,7-21,32-33H2,1-3,5-6H3,(H,35,39)(H,36,38)/b27-22-/t25-,28?,29?/m0/s1.
What are the key properties of (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide?
(Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide has a molecular weight of 549.85 g/mol, XLogP of 5.32, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide is sourced from PubChem (CID 143986772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).